Geometry & MOs

Info

ID:	40245
PubChem CID:	8143805
Reduced:	OSN3C22H25 (1)
Stoich.:	ABC3D22E25 (1)
Weight, g/mol:	422.165071
ΔH_f, kcal/mol:	-1.59
Dipole, Da:	4.2
IP(EA), eV:	-8.7(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[(2-methoxyphenyl)methyl]-2-(pyrrolidin-1-ium-1-ylmethyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C1CC[C@@H]2[C@@H](C1)CCCN2CC3=NC4=C(C(=CS4)C5=CC=CC=C5)C(=O)N3

DOS

IR

Vibrations